[gmx-users] umbrella sampling pull to -z direction

[Justin Lemkul]

On 8/19/16 9:32 AM, Nikhil Maroli wrote:
> Dear Justin,
> Thanks for your answer,
> I tried with
> pull_coord1_rate = -0.01
>
> but its not working ,the ligand is going 'inside' the protein
> I have tried with
>
> pull_coord1_geometry    = direction
>
> *pull-coord1-vec   = 0 0 -1*
>
>
> *still same results*
>
>
> *Could you tell me where im wrong?*
>

This suggests your setup/convention is wrong.  So your purpose is to pull a 
ligand away from a protein?  If the above is pulling them closer, then do the 
opposite.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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